5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine

C18H16S3 — CID 129198514

IUPAC5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCc1sc(C)c2c1SCC(c1cccc3ccccc13)S2
InChIInChI=1S/C18H16S3/c1-11-17-18(12(2)20-11)21-16(10-19-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,10H2,1-2H3
InChIKeyQJCIWXJAOZJAAR-UHFFFAOYSA-N
MW328.53 g/mol
LogP6.46
Rot. Bonds1

About 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine

5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine (PubChem CID 129198514) has the molecular formula C18H16S3 and a molecular weight of 328.53 g/mol. Its IUPAC name is 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine.

Molecular Properties

Compound Name5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
PubChem CID129198514
Molecular FormulaC18H16S3
Molecular Weight328.53 g/mol
Exact Mass328.04
IUPAC Name5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCc1sc(C)c2c1SCC(c1cccc3ccccc13)S2
InChIInChI=1S/C18H16S3/c1-11-17-18(12(2)20-11)21-16(10-19-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,10H2,1-2H3
InChIKeyQJCIWXJAOZJAAR-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The IUPAC name of 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine (CID 129198514) is 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine.
What is the SMILES notation for 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The canonical SMILES for 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine is Cc1sc(C)c2c1SCC(c1cccc3ccccc13)S2.
What is the InChIKey of 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The InChIKey is QJCIWXJAOZJAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16S3/c1-11-17-18(12(2)20-11)21-16(10-19-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,10H2,1-2H3.
What are the key properties of 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine has a molecular weight of 328.53 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-naphthalen-1-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine is sourced from PubChem (CID 129198514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).